Metabolomics Structure Database
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MW REGNO: | 37892 |
Common Name: | Protocatechuic acid |
Systematic Name: | 3,4-dihydroxybenzoic acid |
RefMet Name: | Protocatechuic acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C7H6O4 |
InChIKey: | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
ClassyFire superclass: | Benzenoids [C0002448] |
ClassyFire class: | Benzene and substituted derivatives [C0002279] |
ClassyFire subclass: | Benzoic acids and derivatives [C0000176] |
ClassyFire direct parent: | Hydroxybenzoic acid derivatives [C0001248] |
Massbank MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | c1cc(c(cc1C(=O)O)O)O |
Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 72 |
CHEBI ID: | 36062 |
HMDB ID: | HMDB0001856 |
KEGG ID: | C00230 |
Chemspider ID: | 71 |
METLIN ID: | 6350 |
BMRB ID: | bmse000328 |
MetaCyc ID: | 3-4-DIHYDROXYBENZOATE |
NP-MRD ID(NMR): | NP0000497 |
Plant Metabolite Hub(Pmhub): | MS000000127 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y